4-(2,5-dimethylthiophen-3-yl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 645796
• 分子式: C23H30N6O3S
• 平均质量: 470.5877
• 单一同位素质量: 470.21000985
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCN(CC1)CCOC
• InChI: InChI=1S/C23H30N6O3S/c1-16-13-18(17(2)33-16)20-5-6-24-23(26-20)29-21(15-32-4)19(14-25-29)22(30)28-9-7-27(8-10-28)11-12-31-3/h5-6,13-14H,7-12,15H2,1-4H3
• InChIKey: FDOKCVSPGVIZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylthiophen-3-yl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2,5-dimethylthiophen-3-yl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(methoxymethyl)pyrazol-1-yl}pyrimidine
• 别名: 4-(2,5-dimethyl-3-thienyl)-2-[4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-(methoxymethyl)-1H-pyrazol-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6974854
• LogD (pH = 7.4): 2.7518816
• Log P: 2.8134935
• 摩尔折射率: 130.4226 cm^3
• 极化性: 49.69468 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.02
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6